#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7004345
loop_
_publ_author_name
'Wu, Hua'
'Dong, Xian-Wu'
'Liu, Hai-Yan'
'Ma, Jian-Fang'
'Li, Shun-Li'
'Yang, Jin'
'Liu, Ying-Ying'
'Su, Zhong-Min'
_publ_section_title
;
 Influence of anionic sulfonate-containing co-ligands on the solid
 structures of silver complexes supported by 4,4′-bipyridine
 bridges
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              5331
_journal_page_last               5341
_journal_paper_doi               10.1039/b806195e
_journal_year                    2008
_chemical_formula_moiety         '2(C10 H8 Ag N2), C7 H4 O6 S, 3(H2 O)'
_chemical_formula_sum            'C27 H26 Ag2 N4 O9 S'
_chemical_formula_weight         798.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3615(2)
_cell_length_b                   17.614(4)
_cell_length_c                   11.267(2)
_cell_measurement_reflns_used    Total
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     1389.0(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13545
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         3287
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.296
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0062(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+0.6621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                2836
_reflns_number_total             3287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806195e.txt
_cod_data_source_block           Compd3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1388.9(5)
_cod_original_sg_symbol_Hall     '-P 2yb '
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7004345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.15175(2) 0.513079(11) -0.081356(14) 0.04461(9) Uani 1 1 d . . .
C1 C 0.6568(4) 0.2500 0.2209(3) 0.0356(6) Uani 1 2 d S . .
C2 C 0.4607(5) 0.2500 0.2041(3) 0.0448(8) Uani 1 2 d S . .
H2 H 0.3745 0.2500 0.1238 0.054 Uiso 1 2 calc SR . .
C3 C 0.3947(5) 0.2500 0.3050(4) 0.0505(9) Uani 1 2 d S . .
H3 H 0.2638 0.2500 0.2925 0.061 Uiso 1 2 calc SR . .
C4 C 0.5201(5) 0.2500 0.4256(4) 0.0437(8) Uani 1 2 d S . .
C5 C 0.7191(4) 0.2500 0.4447(3) 0.0359(6) Uani 1 2 d S . .
C6 C 0.7835(4) 0.2500 0.3409(3) 0.0326(6) Uani 1 2 d S . .
H6 H 0.9142 0.2500 0.3523 0.039 Uiso 1 2 calc SR . .
C7 C 0.8585(5) 0.2500 0.5742(3) 0.0431(7) Uani 1 2 d S . .
C8 C 0.4250(3) 0.45304(14) 0.1620(2) 0.0450(5) Uani 1 1 d . . .
H8A H 0.3821 0.4073 0.1217 0.054 Uiso 1 1 calc R . .
C9 C 0.5481(3) 0.45060(12) 0.2819(2) 0.0429(5) Uani 1 1 d . . .
H9A H 0.5876 0.4041 0.3202 0.052 Uiso 1 1 calc R . .
C10 C 0.6135(3) 0.51733(11) 0.34570(18) 0.0298(4) Uani 1 1 d . . .
C11 C 0.5554(4) 0.58383(13) 0.2803(2) 0.0529(7) Uani 1 1 d . . .
H11A H 0.5995 0.6303 0.3174 0.063 Uiso 1 1 calc R . .
C12 C 0.4316(4) 0.58162(14) 0.1596(2) 0.0543(7) Uani 1 1 d . . .
H12A H 0.3940 0.6273 0.1180 0.065 Uiso 1 1 calc R . .
C13 C 0.7765(4) 0.45030(13) 0.5465(2) 0.0444(5) Uani 1 1 d . . .
H13A H 0.7270 0.4045 0.5090 0.053 Uiso 1 1 calc R . .
C14 C 0.8891(4) 0.45091(13) 0.6694(2) 0.0441(5) Uani 1 1 d . . .
H14A H 0.9138 0.4052 0.7128 0.053 Uiso 1 1 calc R . .
C15 C 0.9246(3) 0.57923(13) 0.6637(2) 0.0449(5) Uani 1 1 d . . .
H15A H 0.9740 0.6243 0.7039 0.054 Uiso 1 1 calc R . .
C16 C 0.8141(3) 0.58273(12) 0.5399(2) 0.0414(5) Uani 1 1 d . . .
H16A H 0.7923 0.6291 0.4985 0.050 Uiso 1 1 calc R . .
C17 C 0.7357(3) 0.51691(11) 0.47758(18) 0.0283(4) Uani 1 1 d . . .
N1 N 0.9644(3) 0.51467(10) 0.72902(16) 0.0344(4) Uani 1 1 d . . .
N2 N 0.3634(3) 0.51748(11) 0.10009(17) 0.0381(4) Uani 1 1 d . . .
O1 O 0.5859(4) 0.2500 -0.0190(2) 0.0670(8) Uani 1 2 d S . .
O2 O 0.8584(3) 0.31814(13) 0.10363(18) 0.0747(7) Uani 1 1 d . . .
O3 O 0.7857(4) 0.2500 0.6627(2) 0.0640(7) Uani 1 2 d S . .
O4 O 1.0326(4) 0.2500 0.5878(2) 0.0578(7) Uani 1 2 d S . .
O5 O 0.4546(4) 0.2500 0.5239(3) 0.0622(7) Uani 1 2 d SD . .
OW1 O 0.2088(4) 0.2500 0.8356(3) 0.0687(8) Uani 1 2 d SD . .
OW2 O 0.0803(3) 0.36690(11) 0.9534(2) 0.0630(5) Uani 1 1 d D . .
S1 S 0.74595(12) 0.2500 0.09221(7) 0.03840(18) Uani 1 2 d S . .
H7A H 0.550(5) 0.2500 0.589(4) 0.058 Uiso 1 2 d SD . .
HW1A H 0.184(4) 0.2500 0.7567(10) 0.058 Uiso 1 2 d SD . .
HW1B H 0.3304(15) 0.2500 0.859(3) 0.058 Uiso 1 2 d SD . .
HW2A H 0.115(4) 0.3289(10) 0.921(2) 0.058 Uiso 1 1 d D . .
HW2B H 0.011(3) 0.3468(13) 0.993(2) 0.058 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N1 173.37(7) . 1_454 ?
N2 Ag1 Ag1 83.91(5) . 3_565 ?
N1 Ag1 Ag1 102.43(5) 1_454 3_565 ?
C6 C1 C2 119.2(3) . . ?
C6 C1 S1 119.5(2) . . ?
C2 C1 S1 121.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
O5 C4 C3 120.7(3) . . ?
O5 C4 C5 119.7(3) . . ?
C3 C4 C5 119.6(3) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 C7 120.6(3) . . ?
C4 C5 C7 120.8(3) . . ?
C1 C6 C5 121.2(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O4 C7 O3 125.0(3) . . ?
O4 C7 C5 119.3(3) . . ?
O3 C7 C5 115.8(3) . . ?
N2 C8 C9 123.6(2) . . ?
N2 C8 H8A 118.2 . . ?
C9 C8 H8A 118.2 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 116.30(19) . . ?
C11 C10 C17 122.16(18) . . ?
C9 C10 C17 121.52(18) . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
N2 C12 C11 123.4(2) . . ?
N2 C12 H12A 118.3 . . ?
C11 C12 H12A 118.3 . . ?
C14 C13 C17 121.0(2) . . ?
C14 C13 H13A 119.5 . . ?
C17 C13 H13A 119.5 . . ?
N1 C14 C13 122.6(2) . . ?
N1 C14 H14A 118.7 . . ?
C13 C14 H14A 118.7 . . ?
N1 C15 C16 123.6(2) . . ?
N1 C15 H15A 118.2 . . ?
C16 C15 H15A 118.2 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C13 116.13(19) . . ?
C16 C17 C10 122.20(18) . . ?
C13 C17 C10 121.66(18) . . ?
C15 N1 C14 116.87(19) . . ?
C15 N1 Ag1 121.39(14) . 1_656 ?
C14 N1 Ag1 121.68(15) . 1_656 ?
C12 N2 C8 116.4(2) . . ?
C12 N2 Ag1 123.93(15) . . ?
C8 N2 Ag1 119.56(15) . . ?
C4 O5 H7A 107(3) . . ?
HW1A OW1 HW1B 100.4(15) . . ?
HW2A OW2 HW2B 102.0(14) . . ?
O1 S1 O2 111.91(12) . . ?
O1 S1 O2 111.91(12) . 4_565 ?
O2 S1 O2 112.8(2) . 4_565 ?
O1 S1 C1 107.70(17) . . ?
O2 S1 C1 106.03(10) . . ?
O2 S1 C1 106.03(10) 4_565 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.154(2) . ?
Ag1 N1 2.154(2) 1_454 ?
Ag1 Ag1 3.3323(9) 3_565 ?
C1 C6 1.384(4) . ?
C1 C2 1.396(4) . ?
C1 S1 1.767(3) . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 O5 1.338(4) . ?
C4 C5 1.413(5) . ?
C5 C6 1.392(4) . ?
C5 C7 1.501(5) . ?
C6 H6 0.9300 . ?
C7 O4 1.242(4) . ?
C7 O3 1.270(4) . ?
C8 N2 1.336(3) . ?
C8 C9 1.375(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(3) . ?
C10 C17 1.479(3) . ?
C11 C12 1.383(3) . ?
C11 H11A 0.9300 . ?
C12 N2 1.330(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.377(3) . ?
C13 C17 1.387(3) . ?
C13 H13A 0.9300 . ?
C14 N1 1.337(3) . ?
C14 H14A 0.9300 . ?
C15 N1 1.337(3) . ?
C15 C16 1.381(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.385(3) . ?
C16 H16A 0.9300 . ?
N1 Ag1 2.1541(19) 1_656 ?
O1 S1 1.429(3) . ?
O2 S1 1.441(2) . ?
O5 H7A 0.84(3) . ?
OW1 HW1A 0.851(10) . ?
OW1 HW1B 0.852(10) . ?
OW2 HW2A 0.842(10) . ?
OW2 HW2B 0.846(10) . ?
S1 O2 1.441(2) 4_565 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
OW2 HW2B O2 0.846(10) 1.991(10) 2.825(3) 169(2) 1_456
OW2 HW2A OW1 0.842(10) 1.932(10) 2.770(3) 173(2) .
OW1 HW1A O4 0.851(10) 1.884(14) 2.689(4) 157(3) 1_455
O5 H7A O3 0.84(3) 1.67(4) 2.454(4) 153(4) .
OW1 HW1B O1 0.852(10) 1.956(15) 2.752(4) 155(3) 1_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0 . . . . ?
S1 C1 C2 C3 180.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 O5 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
O5 C4 C5 C6 180.000(1) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
O5 C4 C5 C7 0.0 . . . . ?
C3 C4 C5 C7 180.000(1) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
S1 C1 C6 C5 180.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C7 C5 C6 C1 180.0 . . . . ?
C6 C5 C7 O4 0.000(1) . . . . ?
C4 C5 C7 O4 180.0 . . . . ?
C6 C5 C7 O3 180.000(1) . . . . ?
C4 C5 C7 O3 0.000(1) . . . . ?
N2 C8 C9 C10 0.8(4) . . . . ?
C8 C9 C10 C11 -2.9(4) . . . . ?
C8 C9 C10 C17 175.9(2) . . . . ?
C9 C10 C11 C12 2.8(4) . . . . ?
C17 C10 C11 C12 -176.0(2) . . . . ?
C10 C11 C12 N2 -0.5(5) . . . . ?
C17 C13 C14 N1 0.1(4) . . . . ?
N1 C15 C16 C17 0.9(4) . . . . ?
C15 C16 C17 C13 -0.3(4) . . . . ?
C15 C16 C17 C10 178.9(2) . . . . ?
C14 C13 C17 C16 -0.2(4) . . . . ?
C14 C13 C17 C10 -179.4(2) . . . . ?
C11 C10 C17 C16 -6.2(4) . . . . ?
C9 C10 C17 C16 175.1(2) . . . . ?
C11 C10 C17 C13 172.9(2) . . . . ?
C9 C10 C17 C13 -5.8(3) . . . . ?
C16 C15 N1 C14 -1.0(4) . . . . ?
C16 C15 N1 Ag1 176.3(2) . . . 1_656 ?
C13 C14 N1 C15 0.4(4) . . . . ?
C13 C14 N1 Ag1 -176.8(2) . . . 1_656 ?
C11 C12 N2 C8 -1.8(4) . . . . ?
C11 C12 N2 Ag1 174.4(2) . . . . ?
C9 C8 N2 C12 1.6(4) . . . . ?
C9 C8 N2 Ag1 -174.7(2) . . . . ?
Ag1 Ag1 N2 C12 -97.8(2) 3_565 . . . ?
Ag1 Ag1 N2 C8 78.28(18) 3_565 . . . ?
C6 C1 S1 O1 180.0 . . . . ?
C2 C1 S1 O1 0.0 . . . . ?
C6 C1 S1 O2 -60.06(12) . . . . ?
C2 C1 S1 O2 119.94(12) . . . . ?
C6 C1 S1 O2 60.06(12) . . . 4_565 ?
C2 C1 S1 O2 -119.94(12) . . . 4_565 ?
